Table 1. Data collection, phasing and refinement statistics.
| SeMet Orf6* | |
|---|---|
| Data collection | |
| Space group | P31 |
| Cell dimensions | |
| a, b, c (Å) | 74.3, 74.3, 75.5 |
| Resolution (Å) | 50-2.2 (2.28-2.2)a |
| Rsym (%) | 6.6 (29.7) |
| I / σ(I) | 28.8 (4.8) |
| Completeness (%) | 96.2 (74.0) |
| Total reflections | 79,905 |
| Unique reflections | 22,760 |
| Redundancy | 3.5 (3.1) |
| Wilson B factor | 33.4 |
| Refinement | |
| Resolution (Å) | 25.0-2.2 |
| Number of reflections | 21,363 |
| Rwork / Rfreeb | 20.1%/25.7% |
| Number of atoms | |
| Protein | 2898 |
| Solvent | 184 |
| Heme | 43 |
| Average B value | |
| Protein | 30.8 |
| Solvent | 37.2 |
| Heme | 25.2 |
| R.m.s deviations | |
| Bond angles (Å) | 1.29 |
| Bond lengths (°) | 0.011 |
a
Highest resolution shell is shown in parenthesis.
b
R-factor = Σ(|Fobs|-k|Fcalc|)/Σ |Fobs|and R-free is the R value for a test set of reflections consisting of a random 5% of the diffraction data not used in refinement.